N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 430527
• 分子式: C16H13N5O2S
• 平均质量: 339.37172
• 单一同位素质量: 339.07899568
• SMILES: n12c(C(=O)NCc3nc(no3)Cc3sccc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H13N5O2S/c22-16(13-5-1-3-11-6-7-18-21(11)13)17-10-15-19-14(20-23-15)9-12-4-2-8-24-12/h1-8H,9-10H2,(H,17,22)
• InChIKey: OXYGEPZGUGHYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.207643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4553137
• LogD (pH = 7.4): 2.4553678
• Log P: 2.4553685
• 摩尔折射率: 100.6224 cm^3
• 极化性: 33.396816 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.93
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5